27th August to 30th August 2019, University of Warwick, Coventry, UK
Organizers and tutors
- N. D. M. Hine, J. Aarons (University of Warwick)
- A. A. Mostofi, P. D. Haynes, J. C. A. Prentice (Imperial College London)
- J. Womack, G. Bramley, J. Dziedzic and C.-K. Skylaris (University of Southampton)
- Daniel Cole (Newcastle University)
Sponsors
We gratefully acknowledge sponsorship from the CCP9 Collaborative Computational Project, who helped finance the workshop.
Venues
The event was held at Arden Conference Centre, University of Warwick, Coventry, CV7 4AL, United Kingdom.
FAQ about the venue
Campus Map
Parking Permit Δ
SCHEDULE
Tuesday, August 27th
- 12:00 : Welcome & registration in Arden Space 19
- 12:30 : Lunch in Arden restaurant
- 13.30 : Lightning presentations by participants
- 15:45 : Coffee Break – meet tutors
PARALLEL SESSION I: for beginners
- 16:15 : Introduction to linear-scaling DFT (Arash Mostofi)
- 17:00 : Introduction to the ONETEP code (Chris-Kriton Skylaris) PDF
PARALLEL SESSION II: for more experienced ONETEP users
- 16:15 : Start projects and discussions with tutors (Breakout room)
- 19:30 : Dinner
Wednesday, August 28th
- 09:15 : Software design and development / overview of functionality in the ONETEP code (James Womack) PDF
- 10:00 : Work on projects
- 11:00 : Coffee
- 12:00 : Explicit solvent and time-dependent density functional theory (Nicholas Hine) PDF
- 12:30 : Lunch
- 14:00 : Simulating biological systems (Daniel Cole) PDF
- 14:30 : Using ASE/Jupyter notebooks with ONETEP (Nicholas Hine) ipynb html Δ bitbucket
- 14:45: Work on projects
- 15:45 : Coffee
- 16:00 : Projector augmented waves (PAW) in ONETEP (Nicholas Hine) PDF
- 19:30 : Dinner
Thursday, August 29th
- 09:15 : Discussions with tutors – review of overnight calculations
- 10:00 : Implicit solvent and electrostatics/cutoff Coulomb (Gabriel Bramley) PDF
- 10:30 : Band structure unfolding in 2D Materials, and van der Waals functionals (Nicholas Hine) PDF Δ
- 11:00 : Coffee
- 11:15 : Work on projects
- 12:30 : Lunch
- 13:30 : Work on projects
- 15:15 : Quantum embedding (Joseph Prentice) PDF and Hartree-Fock exchange (James Womack) PDF
- 15:45 : Coffee
- 16:00 : Work on projects
- 17:15 : Karl Wilkinson Prize talk (Subhayan Roychoudhury) PDF
- 19:00 : Drinks reception, followed by conference dinner (Arden House private dining room)
Friday, August 30th
- 09:15 : Discussions with tutors – review of overnight calculations, work on projects
- 10:00 : Parallel performance (Nicholas Hine) PDF
- 10:30 : Work on projects
- 10:45 : Coffee
- 11:00 : Participants’ 5 minute summaries of outcomes and future plans
- 12:00 : End of Masterclass
Subhayan Roychoudhury receiving the 2019 Karl Wilkinson Prize
Attach:Talk1.jpg Δ Caption1
